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Basic Information
CAS No.: 1049978-59-7
Name: (3S,4R)-4-(2-(Trifluoromethyl)phenyl)pyrrolidine-3-carboxylic acid
Molecular Structure:
Molecular Structure of 1049978-59-7 ((3S,4R)-4-(2-(Trifluoromethyl)phenyl)pyrrolidine-3-carboxylic acid)
Formula: C12H12F3NO2
Molecular Weight: 259.22
Synonyms: 3-?Pyrrolidinecarboxyli?c acid, 4-?[2-?(trifluoromethyl)?phenyl]?-?, (3S,?4R)?-;
Density: 1.331g/cm3
Boiling Point: 369.8 °C at 760 mmHg
Flash Point: 177.4 °C
PSA: 49.33000
LogP: 2.42180
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Specification

The (3S,4R)-4-(2-(Trifluoromethyl)phenyl)pyrrolidine-3-carboxylic acid, with cas registry number 1049978-59-7, has the systematic name of (3S,4R)-4-[2-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid. And its IUPAC name is the same one.

Physical properties about this chemical are: (1)ACD/LogP: 1.69; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.81; (4)ACD/LogD (pH 7.4): -0.81; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 29.54 Å2; (13)Index of Refraction: 1.5; (14)Molar Refractivity: 57.32 cm3; (15)Molar Volume: 194.6 cm3; (16)Polarizability: 22.72×10-24cm3; (17)Surface Tension: 37.8 dyne/cm; (18)Enthalpy of Vaporization: 65.05 kJ/mol; (19)Vapour Pressure: 4.03E-06 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)[C@H]2[C@H](c1c(cccc1)C(F)(F)F)CNC2
(2)InChI: InChI=1/C12H12F3NO2/c13-12(14,15)10-4-2-1-3-7(10)8-5-16-6-9(8)11(17)18/h1-4,8-9,16H,5-6H2,(H,17,18)/t8-,9+/m0/s1
(3)InChIKey: CDBDQHBPLLUGEZ-DTWKUNHWBP
(4)Std. InChI: InChI=1S/C12H12F3NO2/c13-12(14,15)10-4-2-1-3-7(10)8-5-16-6-9(8)11(17)18/h1-4,8-9,16H,5-6H2,(H,17,18)/t8-,9+/m0/s1
(5)Std. InChIKey: CDBDQHBPLLUGEZ-DTWKUNHWSA-N